ioChem-BD Browse - Institute of Chemical Research of Catalonia: Browsing Browse

Browsing by Title

Jump to: 0-9 A B C D E F G H I J K L M N O P Q R S T U V W X Y Z
or enter first few letters:

Showing results 1286 to 1305 of 63063 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
15-Oct-2018	2_6_b	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+g(d)	-1362.23487349; Eh
18-Feb-2021	/2_butanol Carbonate	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-670.536298860; Eh
18-Feb-2021	/2_butanol CO2	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-188.573602703; Eh
18-Feb-2021	/2_butanol Peroxyformate	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-422.137077728; Eh
18-Feb-2021	/2_butanol Py	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-248.261348984; Eh
18-Feb-2021	/2_butanol Py_Add_Prod	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-670.504254158; Eh
18-Feb-2021	/2_butanol Reactive_Complex	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-670.407687344; Eh
18-Feb-2021	/2_butanol tBuOH	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-233.681379702; Eh
18-Feb-2021	/2_butanol TS_Decomp	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-311G(D,P)	-670.516804959; Eh
18-Feb-2021	/2_butanol TS_Peroxo_Break	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-311G(D,P)	-670.364210792; Eh
18-Feb-2021	/2_butanol TS_Py_Addition	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-311G(D,P)	-670.497639823; Eh
31-Jan-2017	_2_def2TZVP_singlepoint	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RPBE1PBE	-	-5758.37876707; Eh
31-Jan-2017	_2_def2TZVP_singlepoint	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RPBE1PBE	-	-1568.92284953; Eh
19-Sep-2018	/2_electrons/0_H+ Mo2O2S6(4-)	Bandeira, Nuno	ADF; 2017	Geometry optimization TS	DFT	TZ2P	-2.89258864; Eh
19-Sep-2018	/2_electrons/0_H+ Mo2O2S8(4-)	Bandeira, Nuno	ADF; 2017	Geometry optimization Minimum	DFT	TZ2P	-3.20753905; Eh
19-Sep-2018	/2_electrons/0_H+ W2O2S8(4-)	Bandeira, Nuno	ADF; 2017	Geometry optimization Minimum	DFT	TZ2P	-3.25155744; Eh
19-Sep-2018	/2_electrons/1_H+/Mo2O2S6H A	Bandeira, Nuno	ADF; 2017	Geometry optimization Minimum	DFT	TZ2P	-2.86776437; Eh
19-Sep-2018	/2_electrons/1_H+/Mo2O2S6H B	Bandeira, Nuno	ADF; 2017	Geometry optimization Minimum	DFT	TZ2P	-2.92775459; Eh
19-Sep-2018	/2_electrons/1_H+/Mo2O2S6H C	Bandeira, Nuno	ADF; 2017	Geometry optimization Minimum	DFT	TZ2P	-2.85729448; Eh
19-Sep-2018	/2_electrons/1_H+/Mo2O2S8H A1	Bandeira, Nuno	ADF; 2017	Geometry optimization Minimum	DFT	TZ2P	-3.21016073; Eh

Showing results 1286 to 1305 of 63063 < previous next >